Nb4Al6ZnCo

High-Entropy Materials HEA

MP-ID: mp-3295680 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Nb4Al6ZnCo

MP-ID

mp-3295680

Elements

Sites

Density

6.0137

g/cm³

Volume

181.65

Å³

Cell a

5.1323

Cell b

5.1323

Cell c

7.9633

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.98	4.4447	1.3	(1,-1,0,0)
22.33	3.9816	22.4	(0,0,0,2)
22.91	3.8811	21.9	(1,0,-1,1)
34.97	2.5661	94.8	(2,-1,-1,0)
39.54	2.2790	83.7	(1,0,-1,3)
40.60	2.2223	5.5	(2,0,-2,0)
41.88	2.1570	100.0	(2,-1,-1,2)
42.22	2.1406	40.3	(2,0,-2,1)
45.57	1.9908	3.5	(0,0,0,4)
46.82	1.9405	3.4	(2,0,-2,2)
50.21	1.8169	10.8	(1,0,-1,4)
53.80	1.7040	2.8	(2,0,-2,3)
53.80	1.7040	5.6	(2,-2,0,3)
55.94	1.6438	2.7	(3,-1,-2,1)
55.94	1.6438	1.3	(2,-3,1,1)
61.89	1.4993	8.5	(1,0,-1,5)
62.65	1.4828	1.5	(2,0,-2,4)
62.71	1.4816	16.3	(3,0,-3,0)
65.79	1.4195	23.4	(3,-1,-2,3)
65.79	1.4195	11.7	(2,-3,1,3)
67.45	1.3886	15.4	(3,0,-3,2)
67.45	1.3886	7.7	(3,-3,0,2)
71.02	1.3272	2.1	(0,0,0,6)
73.10	1.2945	15.9	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.47349

eV/atom

Energy/atom

-13.92963

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9296

eV/atom

Volume/atom

15.14

Å³

c/a Ratio

1.5516

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7687

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.8370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0757

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295680

Reference Citation

The crystal structure and related material properties of Nb4Al6ZnCo were obtained from the Materials Project database (MP-ID: mp-3295680, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Nb4Al6ZnCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13226926
_cell_length_b   5.13226892
_cell_length_c   7.96327530
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Al6ZnCo
_chemical_formula_sum   'Nb4 Al6 Zn1 Co1'
_cell_volume   181.65243240
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nb  Nb0  1  0.66666700  0.33333200  0.06623879  1.0
  Nb  Nb1  1  0.66666700  0.33333200  0.42823030  1.0
  Nb  Nb2  1  0.33333300  0.66666700  0.57176870  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.93376121  1.0
  Al  Al4  1  0.16864314  0.33728527  0.26258274  1.0
  Al  Al5  1  0.16864314  0.83135586  0.26258274  1.0
  Al  Al6  1  0.66271373  0.83135586  0.26258274  1.0
  Al  Al7  1  0.33728427  0.16864314  0.73741726  1.0
  Al  Al8  1  0.83135786  0.16864314  0.73741726  1.0
  Al  Al9  1  0.83135686  0.66271373  0.73741726  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co11  1  0.00000000  0.00000000  0.49999900  1.0

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